Receptor
PDB id Resolution Class Description Source Keywords
2B1G 2.1 Å EC: 2.1.2.3 CRYSTAL STRUCTURES OF TRANSITION STATE ANALOGUE INHIBITORS O MONOPHOSPHATE CYCLOHYDROLASE GALLUS GALLUS ATIC IMPCH STRUCTURE-BASE TRANSITION STATE ANALOGUE INHITRANSFERASE HYDROLASE
Ref.: STRUCTURE-BASED DESIGN, SYNTHESIS, EVALUATION, AND STRUCTURES OF TRANSITION STATE ANALOGUE INHIBITORS INOSINE MONOPHOSPHATE CYCLOHYDROLASE. J.BIOL.CHEM. V. 282 13033 2007
Ligand
Ligand Chain:Residue Validity Ligand Warnings Binding Data NGL Viewer Molecular Weight (Da) Formula SMILES
13A A:600;
D:601;
 Valid;
Valid;
 none;
none;
 Ki = 0.23 uM
320.279 C9 H12 N4 O7 S c1nc2...
K A:1001;
B:1002;
C:1003;
D:1004;
 Part of Protein;
Part of Protein;
Part of Protein;
Part of Protein;
 none;
none;
none;
none;
 submit data
39.098 K [K+]
PO4 A:801;
C:901;
 Invalid;
Invalid;
 none;
none;
 submit data
94.971 O4 P [O-]P...
View in 3D viewer
90% Homology Family
Leader
PDB id Resolution Class Description Source Keywords
1OZ0 2.5 Å EC: 2.1.2.3 CRYSTAL STRUCTURE OF THE HOMODIMERIC BIFUNCTIONAL TRANSFORMYLASE AND CYCLOHYDROLASE ENZYME AVIAN ATIC IN C OMPLEX WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF. GALLUS GALLUS HOMODIMER 2 FUNCTIONAL DOMAINS IMPCH DOMAIN = ALPHA/BETA/ALPHA AICAR TFASE = 2 ALPHA/BETA/ALPHA DOMAINS1 ALPHA + BETA DOMAIN TRANSFERASE HYDROLASE
Ref.: STRUCTURE OF AVIAN AICAR TRANSFORMYLASE WITH A MULTISUBSTRATE ADDUCT INHIBITOR BETA-DADF IDENTIFIES THE FOLATE BINDING SITE. BIOCHEMISTRY V. 42 10904 2003
Members (6)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 3 families.
1 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
2 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
3 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
4 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
5 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
6 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
70% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5UY8 ic50 < 5 nM 8UM C21 H20 F N3 O4 S2 CC[C@]1(CC....
2 5UZ0 ic50 = 16 nM 8US C17 H16 F N3 O4 S2 c1cc(sc1N2....
3 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
4 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
5 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
6 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
7 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
8 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
9 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
50% Homology Family (9)
No: PDB id Binding Data Representative ligand Formula Smiles
The Class containing this family consists of a total of 2 families.
1 5UY8 ic50 < 5 nM 8UM C21 H20 F N3 O4 S2 CC[C@]1(CC....
2 5UZ0 ic50 = 16 nM 8US C17 H16 F N3 O4 S2 c1cc(sc1N2....
3 1PKX Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
4 1M9N Ki = 0.12 uM XMP C10 H14 N4 O9 P c1[nH+]c2c....
5 2B1G Ki = 0.23 uM 13A C9 H12 N4 O7 S c1nc2c(n1[....
6 1THZ Ki = 7.1 uM 326 C18 H16 N4 O9 S2 Cc1cc(ccc1....
7 2B1I Ki = 0.15 uM 93A C9 H13 N4 O10 P S c1nc2c(n1[....
8 1G8M - G C10 H14 N5 O8 P c1nc2c(n1[....
9 1OZ0 Kd = 20 nM MS1 C32 H34 N9 O15 P c1cc(ccc1C....
Polypharmacology
Similar Ligands (2D)
Ligand no: 1; Ligand: 13A; Similar ligands found: 8
No: Ligand ECFP6 Tc MDL keys Tc
1 13A 1 1
2 93A 0.728571 0.950617
3 XTS 0.565217 0.810127
4 4UO 0.565217 0.810127
5 NOS 0.453333 0.7625
6 GMP 0.441558 0.768293
7 MZR 0.428571 0.7
8 SNI 0.402597 0.731707
Similar Ligands (3D)
Ligand no: 1; Ligand: 13A; Similar ligands found: 84
No: Ligand Similarity coefficient
1 ADN 0.9495
2 MG7 0.9450
3 2FA 0.9445
4 6CR 0.9420
5 GNG 0.9400
6 TBN 0.9334
7 FMB 0.9320
8 AD3 0.9278
9 2FD 0.9273
10 CL9 0.9261
11 MCF 0.9254
12 1DA 0.9252
13 5CD 0.9245
14 MTA 0.9244
15 EKH 0.9244
16 A4D 0.9242
17 FTU 0.9236
18 A 0.9233
19 5AD 0.9219
20 FMC 0.9214
21 5ID 0.9211
22 PRH 0.9203
23 MTH 0.9203
24 5FD 0.9198
25 CFE 0.9198
26 8HG 0.9184
27 DBM 0.9184
28 5N5 0.9168
29 HPR 0.9154
30 RPP 0.9149
31 DCF 0.9137
32 NWW 0.9130
33 MTM 0.9120
34 5NB 0.9118
35 IMG 0.9112
36 3D1 0.9111
37 6MD 0.9095
38 26A 0.9072
39 CDY 0.9065
40 FM2 0.9056
41 7D7 0.9040
42 RFZ 0.9038
43 TAL 0.9025
44 MTP 0.9021
45 Y3J 0.9020
46 GA2 0.8980
47 MDR 0.8978
48 NWQ 0.8976
49 XYA 0.8976
50 5F1 0.8975
51 H7S 0.8974
52 FM1 0.8960
53 IMH 0.8956
54 PUR 0.8936
55 UA2 0.8905
56 8OX 0.8902
57 SGP 0.8886
58 TO1 0.8872
59 HO4 0.8871
60 7CI 0.8865
61 5I5 0.8801
62 DG 0.8799
63 MTI 0.8798
64 3AD 0.8783
65 CC5 0.8769
66 ZJB 0.8756
67 NEO 0.8752
68 EXX 0.8733
69 NEC 0.8731
70 XMP 0.8705
71 SGV 0.8699
72 DBS 0.8693
73 5GP 0.8685
74 QQY 0.8657
75 QQX 0.8619
76 BMA IFM 0.8604
77 NOC 0.8587
78 CJB 0.8572
79 3RP 0.8560
80 BHM 0.8556
81 ARJ 0.8553
82 LVY 0.8549
83 ACK 0.8545
84 CC6 0.8522
Similar Binding Sites (Proteins are less than 50% similar to leader)
Pocket No.: 1; Query (leader) PDB : 1OZ0; Ligand: MS1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 1) in the query (biounit: 1oz0.bio1) has 35 residues
No: Leader PDB Ligand Sequence Similarity
Pocket No.: 2; Query (leader) PDB : 1OZ0; Ligand: MS1; Similar sites found with APoc: No similar binding sites found, or similarity not calculated due to duplicate pocket.
This union binding pocket(no: 2) in the query (biounit: 1oz0.bio1) has 33 residues
No: Leader PDB Ligand Sequence Similarity
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